| General Information | |
|---|---|
| ZINC ID | ZINC000058569131 |
| Molecular Weight (Da) | 439 |
| SMILES | C#CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Br)ccc21 |
| Molecular Formula | C23Br1N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.676 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 5.409 |
| Activity (Ki) in nM | 50.119 |
| Polar Surface Area (PSA) | 51.1 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | - |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | + |
| Cyp2c9 inhibition | + |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | + |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | - |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.79 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.36 |
| Xlogp3 | 4.66 |
| Wlogp | 4.18 |
| Mlogp | 3.72 |
| Silicos-it log p | 4.6 |
| Consensus log p | 4.1 |
| Esol log s | -5.5 |
| Esol solubility (mg/ml) | 0.00139 |
| Esol solubility (mol/l) | 0.00000316 |
| Esol class | Moderately |
| Ali log s | -5.46 |
| Ali solubility (mg/ml) | 0.00152 |
| Ali solubility (mol/l) | 0.00000347 |
| Ali class | Moderately |
| Silicos-it logsw | -6.07 |
| Silicos-it solubility (mg/ml) | 0.000371 |
| Silicos-it solubility (mol/l) | 0.00000084 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.67 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.441 |
| Logd | 3.426 |
| Logp | 4.658 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 2.62E-05 |
| Ppb | 0.9562 |
| Vdss | 1.242 |
| Fu | 0.0136 |
| Cyp1a2-inh | 0.436 |
| Cyp1a2-sub | 0.115 |
| Cyp2c19-inh | 0.879 |
| Cyp2c19-sub | 0.068 |
| Cl | 1.227 |
| T12 | 0.015 |
| H-ht | 0.542 |
| Dili | 0.506 |
| Roa | 0.808 |
| Fdamdd | 0.69 |
| Skinsen | 0.09 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.793 |
| Bcf | 2.142 |
| Igc50 | 4.529 |
| Lc50 | 5.677 |
| Lc50dm | 6.458 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.835 |
| Nr-aromatase | 0.008 |
| Nr-er | 0.355 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.629 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.912 |
| Sr-mmp | 0.44 |
| Sr-p53 | 0.702 |
| Vol | 401.348 |
| Dense | 1.092 |
| Flex | 0.154 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.733 |
| Synth | 3.879 |
| Fsp3 | 0.478 |
| Mce-18 | 72.471 |
| Natural product-likeness | -1.173 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |